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MMsINC code: MMs01299314

Type: Tautomer
Formula: C₁₂H₁₇NO₃S

SMILES:

S(O)(=O)(=O)c1cc2N(C)C(C)C(c2cc1)(C)C

InChI:

InChI=1/C12H17NO3S/c1-8-12(2,3)10-6-5-9(17(14,15)16)7-11(10)13(8)4/h5-8H,1-4H3,(H,14,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.091 kcal/mol

Physical Properties
Molecular Weight: 255.338 g/mol	logS: -2.27698	SlogP: 1.4835	Reactive groups: 0

Topological Properties
Globularity: 0.153399	Sterimol/B1: 2.30321	Sterimol/B2: 3.52466	Sterimol/B3: 4.89905
Sterimol/B4: 5.49193	Sterimol/L: 12.1217

Surface and Volume Properties
Accessible surface: 436.616	Positive charged surface: 257.911	Negative charged surface: 178.705	Volume: 229.875
Hydrophobic surface: 263.253	Hydrophilic surface: 173.363

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01299313
ENAMINE-ZINC03185670